On Sun, Jun 8, 2014 at 6:27 AM, Dr. Vitaly Chaban <vvchaban.gmail.com>
wrote:
> That is an old story... Counter-charge is implicitly added in some PME
> implementations, so formally it is OK to forget about the absence of
> the counter-ion.
>
> You need PBC only if you need to control pressure, right? In all other
> cases, why not to go a bit non-traditional and simulate a cluster?
>
But a cluster doesn't behave like bulk liquid. In a microsocopic drop the
size you can simulate with MD simulations, the surface area-to-volume ratio
will be immensely large (and water molecules at the surface behave quite
differently from water molecules in the bulk.
Unless you want to model the behavior of a microscopic water drop, I would
be very wary of dropping PBC in the simulation...
All the best,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Sun Jun 08 2014 - 18:30:03 PDT
